MDAnalysis / MDAKits
The MDAnalysis Toolkits Registry
☆17Updated last week
Alternatives and similar repositories for MDAKits
Users that are interested in MDAKits are comparing it to the libraries listed below
Sorting:
- ☆35Updated 8 months ago
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆12Updated 2 weeks ago
- RESP with inter- and intra-molecular constraints in Psi4.☆31Updated last year
- Advanced toolkit for binding free energy calculations☆32Updated 4 months ago
- Package for consistent reporting of relative free energy results☆39Updated 2 weeks ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆28Updated 2 weeks ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- Calculation of water/solvent partition coefficients with Gromacs.☆26Updated 6 months ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated last year
- The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.☆12Updated last month
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- ☆27Updated this week
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆37Updated last month
- OpenFF NAGL☆16Updated 3 weeks ago
- ☆9Updated 2 years ago
- User Guide for MDAnalysis☆25Updated this week
- Standalone charge assignment from Espaloma framework.☆39Updated 10 months ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated 2 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆32Updated 5 years ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆58Updated last year
- ☆43Updated 3 years ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆24Updated 5 years ago
- Python code for generating Boresch restraints from MD simulations☆20Updated 2 years ago
- This package contains tools for setting up hybrid-topology FE calculations☆28Updated last week
- A comprehensive toolkit for predicting free energies☆52Updated 4 months ago
- Enhanced sampling methods for molecular dynamics simulations☆36Updated 2 years ago
- Repository for Chemical Perception Sampling Tools☆20Updated 9 months ago
- ☆25Updated last year